N-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C22H19FN4O2S — CID 27371590

IUPACN-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc(F)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C22H19FN4O2S/c1-27-21(29)20-19(17(12-25-20)15-5-3-2-4-6-15)26-22(27)30-13-18(28)24-11-14-7-9-16(23)10-8-14/h2-10,12,25H,11,13H2,1H3,(H,24,28)
InChIKeyLEGGSRXYYMBAPG-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.48
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 27371590) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID27371590
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc(F)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C22H19FN4O2S/c1-27-21(29)20-19(17(12-25-20)15-5-3-2-4-6-15)26-22(27)30-13-18(28)24-11-14-7-9-16(23)10-8-14/h2-10,12,25H,11,13H2,1H3,(H,24,28)
InChIKeyLEGGSRXYYMBAPG-UHFFFAOYSA-N
XLogP3.48
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 27371590) is N-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is Cn1c(SCC(=O)NCc2ccc(F)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is LEGGSRXYYMBAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-27-21(29)20-19(17(12-25-20)15-5-3-2-4-6-15)26-22(27)30-13-18(28)24-11-14-7-9-16(23)10-8-14/h2-10,12,25H,11,13H2,1H3,(H,24,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 422.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 27371590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).